Information card for entry 1564365

Structure parameters

• Formula: C40 H31 F15 N5 P3 Ru
• Calculated formula: C42 H34 F15 N6 P3 Ru
• SMILES: [Ru]12([P](c3ccc(F)cc3)(c3ccc(F)cc3)c3ccc(F)cc3)([n]3c(c4[n]1cccc4)cccc3)([n]1ccccc1c1[n]2cccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Trifluoromethyl substitution enhances photoinduced activity against breast cancer cells but reduces ligand exchange in Ru(ii) complex
• Authors of publication: Lanquist, Austin P.; Gupta, Sayak; Al-Afyouni, Kathlyn F.; Al-Afyouni, Malik; Kodanko, Jeremy J.; Turro, Claudia
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.8997 ± 0.0003 Å
• b: 20.697 ± 0.0006 Å
• c: 19.6616 ± 0.0005 Å
• α: 90°
• β: 100.523 ± 0.001°
• γ: 90°
• Cell volume: 4360.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No